N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

C17H14F3N5O4S — CID 25023751

IUPACN,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C17H14F3N5O4S/c1-11-3-5-13(25(26)27)7-15(11)30(28,29)23(2)22-9-14-8-21-16-6-4-12(10-24(14)16)17(18,19)20/h3-10H,1-2H3/b22-9+
InChIKeyWMGIMHRSAZSVDV-LSFURLLWSA-N
MW441.39 g/mol
LogP3.22
Rot. Bonds5

About N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (PubChem CID 25023751) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
PubChem CID25023751
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC NameN,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C17H14F3N5O4S/c1-11-3-5-13(25(26)27)7-15(11)30(28,29)23(2)22-9-14-8-21-16-6-4-12(10-24(14)16)17(18,19)20/h3-10H,1-2H3/b22-9+
InChIKeyWMGIMHRSAZSVDV-LSFURLLWSA-N
XLogP3.22
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pik-75
CID 10275789
Imidazopyridine derivative, 8d
CID 18766054
Imidazopyridine derivative, 8h
CID 18766055
Imidazopyridine derivative, 4
CID 9934678
Imidazo[1,2-a]pyridine derivative, 2g
CID 10139567
Imidazopyridine derivative, 8g
CID 10271535
Imidazopyridine derivative, 8e
CID 10271745
Imidazopyridine derivative, 7c
CID 25023748
(E)-N'-((6-bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide hydrochloride
CID 45265864
Imidazopyridine derivative, 7a
CID 25023746
Imidazopyridine derivative, 7b
CID 25023747
Imidazopyridine derivative, 8a
CID 25023749

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (CID 25023751) is N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(F)(F)F)cn12.
What is the InChIKey of N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The InChIKey is WMGIMHRSAZSVDV-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-11-3-5-13(25(26)27)7-15(11)30(28,29)23(2)22-9-14-8-21-16-6-4-12(10-24(14)16)17(18,19)20/h3-10H,1-2H3/b22-9+.
What are the key properties of N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide has a molecular weight of 441.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-[(E)-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 25023751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).